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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2018	/noDisp/complexes sin-xefecl3bai_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1520.1849959; Eh
	9-Nov-2018	/noDisp/complexes sin-xeyh2o5_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-435.1233768; Eh
	9-Nov-2018	/water/ligands aq-h2b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-1.1755685; Eh
	9-Nov-2018	/water/ligands aq-clb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-460.3814203; Eh
	6-Aug-2020	/freq/interactions/Ni Br_1	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-200.73771573; eV
	28-May-2022	/AuPd-CuPd-NiAl CuPd(100)-p(3x3)-Cu-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-318.23091709; eV
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/III_OMe_Cpstar III_OMe_Cpstar	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-1318.26634164; Eh
	9-Nov-2018	/noDisp/metal_frag sin-rush4b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1690.1551833; Eh
	9-Nov-2018	/noDisp/metal_frag sin-ZrCl5b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2348.5070515; Eh
	9-Nov-2018	/noDisp/metal_frag sin-incl2b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-922.0565403; Eh

Results 23241-23250 of 103529 (Search time: 0.014 seconds).